#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2a1b n ILE 3 N 0.00 0.00 -0.39 -1.33 -5.35 -1.26 -3.85 119.36 107.18 2a1b n ILE 3 Ca 0.00 0.00 -0.13 0.00 -0.27 0.00 0.00 62.75 62.35 2a1b n ILE 3 Cb 0.00 -0.04 -0.00 0.00 -1.74 0.00 0.00 39.64 37.86 2a1b n ILE 3 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 2a1b n ALA 4 N 0.87 -1.68 -3.33 -1.28 0.00 -0.08 -4.46 120.51 110.56 2a1b n ALA 4 Ca 0.10 0.08 -0.32 0.00 0.00 0.00 0.00 53.44 53.30 2a1b n ALA 4 Cb 0.02 -0.45 -0.16 0.00 0.00 0.00 0.00 19.45 18.87 2a1b n ALA 4 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2a1b s VAL 5 N -0.38 2.36 -0.12 0.00 0.11 -0.17 -2.79 120.40 119.41 2a1b s VAL 5 Ca 0.18 -0.90 0.03 0.00 -2.93 0.00 0.00 61.98 58.36 2a1b s VAL 5 Cb -0.23 -1.95 0.01 0.00 -1.53 0.00 0.00 36.38 32.68 2a1b s VAL 5 CO 0.17 0.54 -0.20 -0.83 -3.33 0.00 0.00 175.10 171.45 2a1b s GLY 6 N 0.53 1.24 0.07 6.54 0.00 -0.64 -1.80 107.32 113.27 2a1b s GLY 6 Ca -0.12 -0.94 0.01 0.00 0.00 0.00 0.00 44.72 43.67 2a1b s GLY 6 CO 0.04 -0.02 -0.05 -3.16 0.00 0.00 0.00 173.10 169.91 2a1b s MET 7 N 0.74 0.71 -0.16 2.90 0.23 -0.87 0.77 119.30 123.63 2a1b s MET 7 Ca -0.10 -1.23 -0.07 0.00 -1.03 0.00 0.00 55.69 53.26 2a1b s MET 7 Cb -0.16 -0.04 0.07 0.00 -1.53 0.00 0.00 34.83 33.17 2a1b s MET 7 CO 0.01 -0.05 0.36 -1.50 -2.03 0.00 0.00 175.02 171.81 2a1b s ILE 8 N -3.53 -0.25 0.51 3.16 2.07 -0.55 -2.38 121.20 120.23 2a1b s ILE 8 Ca 0.08 0.15 -0.03 0.00 -1.41 0.00 0.00 60.65 59.44 2a1b s ILE 8 Cb 0.05 -0.55 -0.00 0.00 0.13 0.00 0.00 42.46 42.08 2a1b s ILE 8 CO -0.06 0.06 0.78 -0.70 -1.91 0.00 0.00 174.94 173.11 2a1b s GLU 9 N 1.84 3.08 -0.06 3.50 2.12 0.48 -1.71 118.70 127.95 2a1b s GLU 9 Ca -0.06 -0.20 -0.29 0.00 0.36 0.00 0.00 54.97 54.78 2a1b s GLU 9 Cb -0.10 -2.42 0.10 0.00 0.26 0.00 0.00 34.13 31.96 2a1b s GLU 9 CO -0.11 -0.43 0.83 -0.08 -0.54 0.00 0.00 175.26 174.93 2a1b s THR 10 N -2.75 0.00 -0.30 -1.70 -1.32 -0.52 -2.01 115.64 107.04 2a1b s THR 10 Ca 0.50 0.00 -0.14 0.00 -1.21 0.00 0.00 61.69 60.84 2a1b s THR 10 Cb -0.10 -1.00 -0.03 0.00 -1.51 0.00 0.00 72.50 69.86 2a1b s THR 10 CO 0.42 0.00 0.34 -0.60 -2.21 0.00 0.00 174.62 172.57 2a1b s ARG 11 N -1.84 3.83 0.00 7.08 3.52 -0.19 -1.06 118.95 130.29 2a1b s ARG 11 Ca -0.03 -0.19 0.00 0.00 -0.13 0.00 0.00 55.73 55.38 2a1b s ARG 11 Cb -0.00 -3.72 0.00 0.00 -1.56 0.00 0.00 34.95 29.67 2a1b s ARG 11 CO 0.01 -0.36 0.00 0.41 -0.81 0.00 0.00 175.30 174.54 2a1b n GLY 12 N 4.85 2.42 0.13 8.12 0.00 0.29 -3.95 105.19 117.06 2a1b n GLY 12 Ca -0.09 -1.73 -0.21 0.00 0.00 0.00 0.00 46.02 43.99 2a1b n GLY 12 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 2a1b h PHE 13 N 0.00 0.59 0.00 1.61 3.57 -1.90 -3.28 116.94 117.52 2a1b h PHE 13 Ca 0.00 -0.43 -0.02 0.00 3.53 0.00 0.00 57.97 61.05 2a1b h PHE 13 Cb 0.00 -0.02 -0.00 0.00 2.79 0.00 0.00 35.95 38.71 2a1b h PHE 13 CO 0.00 1.62 -0.09 -1.35 -2.23 0.00 0.00 178.31 176.26 2a1b h PRO 14 N 0.09 0.00 0.00 6.41 0.11 -1.98 -1.98 132.00 134.65 2a1b h PRO 14 Ca -0.34 0.00 -0.09 0.00 0.11 0.00 0.00 66.00 65.68 2a1b h PRO 14 Cb 2.07 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 33.16 2a1b h PRO 14 CO 0.15 0.09 -0.64 0.00 -0.21 0.00 0.00 178.00 177.39 2a1b h ALA 15 N 1.91 0.71 0.00 -0.75 0.00 -1.87 -3.14 119.26 116.11 2a1b h ALA 15 Ca -0.00 -0.41 -0.18 0.00 0.00 0.00 0.00 54.91 54.32 2a1b h ALA 15 Cb 0.18 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 17.96 2a1b h ALA 15 CO 0.01 0.51 -0.87 -0.24 0.00 0.00 0.00 179.25 178.66 2a1b h VAL 16 N 0.00 1.57 -0.13 0.00 3.04 -1.44 -2.63 116.25 116.66 2a1b h VAL 16 Ca -0.03 -3.03 -0.09 0.00 -1.01 0.00 0.00 66.70 62.54 2a1b h VAL 16 Cb 1.32 2.66 0.00 0.00 -2.01 0.00 0.00 31.29 33.26 2a1b h VAL 16 CO 0.04 0.85 -0.25 0.58 -1.01 0.00 0.00 177.57 177.78 2a1b h VAL 17 N 0.00 1.37 -0.01 1.51 2.07 -1.47 -1.93 116.25 117.80 2a1b h VAL 17 Ca -0.01 -1.53 -0.06 0.00 0.82 0.00 0.00 66.70 65.93 2a1b h VAL 17 Cb 1.59 2.05 -0.01 0.00 -1.52 0.00 0.00 31.29 33.40 2a1b h VAL 17 CO 0.11 0.45 -0.26 -0.08 0.02 0.00 0.00 177.57 177.81 2a1b h GLU 18 N -0.01 0.01 -0.21 1.57 4.57 -1.60 0.35 114.58 119.26 2a1b h GLU 18 Ca 0.00 -0.00 -0.19 0.00 -1.18 0.00 0.00 59.36 57.99 2a1b h GLU 18 Cb 0.85 -0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.43 2a1b h GLU 18 CO 0.06 0.27 -0.62 0.00 -1.18 0.00 0.00 179.01 177.54 2a1b h ALA 19 N 1.73 0.51 -0.15 2.92 0.00 -1.40 -2.52 119.26 120.34 2a1b h ALA 19 Ca -0.00 -0.54 -0.17 0.00 0.00 0.00 0.00 54.91 54.20 2a1b h ALA 19 Cb 0.47 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.19 2a1b h ALA 19 CO 0.03 0.69 -0.61 0.00 0.00 0.00 0.00 179.25 179.37 2a1b h ALA 20 N 0.76 0.64 0.00 0.00 0.00 -0.47 -2.32 119.26 117.88 2a1b h ALA 20 Ca -0.01 -0.54 -0.07 0.00 0.00 0.00 0.00 54.91 54.29 2a1b h ALA 20 Cb 1.21 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.92 2a1b h ALA 20 CO 0.13 0.71 -0.36 0.22 0.00 0.00 0.00 179.25 179.95 2a1b h ASP 21 N 0.39 0.00 0.26 0.00 3.58 -0.30 -2.93 116.42 117.42 2a1b h ASP 21 Ca -0.01 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.43 2a1b h ASP 21 Cb 1.17 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.22 2a1b h ASP 21 CO 0.11 0.36 -0.12 0.28 -2.88 0.00 0.00 179.24 176.99 2a1b h SER 22 N 0.00 -0.29 -0.81 2.28 0.02 -1.20 -3.13 113.55 110.42 2a1b h SER 22 Ca -0.00 0.01 0.17 0.00 -0.84 0.00 0.00 61.79 61.12 2a1b h SER 22 Cb 0.65 0.08 -0.15 0.00 0.14 0.00 0.00 62.40 63.12 2a1b h SER 22 CO 0.05 0.02 -0.17 0.24 -1.14 0.00 0.00 176.83 175.83 2a1b h MET 23 N -0.80 0.01 0.00 3.45 2.86 -1.47 0.57 114.93 119.54 2a1b h MET 23 Ca -0.04 -0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.60 2a1b h MET 23 Cb 0.26 -0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.92 2a1b h MET 23 CO 0.06 0.01 0.00 -0.24 1.06 0.00 0.00 176.91 177.79 2a1b h VAL 24 N 0.01 0.00 0.01 -2.22 3.04 -1.65 -3.08 116.25 112.36 2a1b h VAL 24 Ca 0.40 -0.26 -0.40 0.00 -1.01 0.00 0.00 66.70 65.43 2a1b h VAL 24 Cb 0.63 1.08 -0.06 0.00 -2.01 0.00 0.00 31.29 30.93 2a1b h VAL 24 CO -0.81 0.00 -2.38 0.29 -1.01 0.00 0.00 177.57 173.66 2a1b n LYS 25 N -2.65 0.64 0.13 4.17 5.02 0.16 -4.47 118.16 121.16 2a1b n LYS 25 Ca 0.00 0.22 0.10 0.00 -2.02 0.00 0.00 58.31 56.62 2a1b n LYS 25 Cb 0.20 -1.55 0.50 0.00 -0.02 0.00 0.00 35.03 34.16 2a1b n LYS 25 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 2a1b n ALA 26 N -3.53 1.31 -3.60 7.82 0.00 0.87 -4.84 120.51 118.55 2a1b n ALA 26 Ca -0.46 0.13 -0.10 0.00 0.00 0.00 0.00 53.44 53.00 2a1b n ALA 26 Cb 0.95 -1.32 0.01 0.00 0.00 0.00 0.00 19.45 19.09 2a1b n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2a1b s ALA 27 N -3.39 -0.35 -1.36 0.00 0.00 -1.17 -4.60 121.76 110.88 2a1b s ALA 27 Ca 0.01 -0.97 -0.07 0.00 0.00 0.00 0.00 51.96 50.93 2a1b s ALA 27 Cb 0.07 0.77 0.10 0.00 0.00 0.00 0.00 23.12 24.06 2a1b s ALA 27 CO 0.26 -0.94 2.39 0.54 0.00 0.00 0.00 175.76 178.01 2a1b n ARG 28 N -0.55 4.31 -4.68 0.00 5.12 -1.26 -4.74 116.66 114.86 2a1b n ARG 28 Ca -0.07 -3.29 -0.30 0.00 -1.93 0.00 0.00 57.85 52.26 2a1b n ARG 28 Cb 0.60 -2.71 -0.13 0.00 -1.16 0.00 0.00 32.46 29.06 2a1b n ARG 28 CO 0.00 0.00 0.00 0.14 -1.93 0.00 0.00 177.63 175.84 2a1b s VAL 29 N -0.42 2.52 -0.29 1.55 -7.23 -1.26 -4.58 120.40 110.69 2a1b s VAL 29 Ca 0.54 -1.34 -0.10 0.00 -1.81 0.00 0.00 61.98 59.27 2a1b s VAL 29 Cb 0.17 -2.05 -0.03 0.00 0.56 0.00 0.00 36.38 35.03 2a1b s VAL 29 CO -0.08 0.30 0.16 -0.89 -0.31 0.00 0.00 175.10 174.28 2a1b s THR 30 N -0.92 4.90 -0.29 5.32 2.01 0.98 -4.66 115.64 122.98 2a1b s THR 30 Ca 0.14 -0.09 -0.28 0.00 0.31 0.00 0.00 61.69 61.76 2a1b s THR 30 Cb -0.10 -3.38 -0.03 0.00 0.01 0.00 0.00 72.50 69.00 2a1b s THR 30 CO 0.05 0.20 1.88 -0.22 -0.69 0.00 0.00 174.62 175.84 2a1b s LEU 31 N 1.69 3.52 0.02 4.42 2.96 -1.26 -1.27 118.68 128.76 2a1b s LEU 31 Ca 0.06 1.47 0.03 0.00 -0.22 0.00 0.00 54.13 55.47 2a1b s LEU 31 Cb -0.16 -3.52 -0.25 0.00 0.50 0.00 0.00 46.19 42.76 2a1b s LEU 31 CO 0.08 -1.73 0.93 -0.37 -1.32 0.00 0.00 176.35 173.94 2a1b h VAL 32 N 6.83 1.24 0.00 1.68 -1.51 -1.10 -3.49 116.25 119.90 2a1b h VAL 32 Ca -0.36 -2.94 0.00 0.00 -1.23 0.00 0.00 66.70 62.17 2a1b h VAL 32 Cb 1.18 2.71 0.00 0.00 -2.13 0.00 0.00 31.29 33.05 2a1b h VAL 32 CO 1.01 0.79 0.00 0.61 -1.23 0.00 0.00 177.57 178.75 2a1b n GLY 33 N 1.56 0.68 3.09 5.19 0.00 -1.18 -4.61 105.19 109.92 2a1b n GLY 33 Ca -0.12 -1.02 -0.27 0.00 0.00 0.00 0.00 46.02 44.61 2a1b n GLY 33 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 2a1b s TYR 34 N -2.00 1.84 -0.09 1.61 -0.85 -1.26 -0.44 117.35 116.16 2a1b s TYR 34 Ca 0.00 -0.72 -0.01 0.00 -0.52 0.00 0.00 57.07 55.82 2a1b s TYR 34 Cb 0.00 -1.29 -0.03 0.00 0.38 0.00 0.00 41.96 41.01 2a1b s TYR 34 CO 0.00 -0.33 -0.04 -2.00 -1.52 0.00 0.00 175.55 171.66 2a1b s GLU 35 N 0.57 3.00 -0.27 -3.49 2.56 -0.17 -4.94 118.70 115.97 2a1b s GLU 35 Ca -0.16 -0.49 -0.05 0.00 0.00 0.00 0.00 54.97 54.27 2a1b s GLU 35 Cb -0.17 -2.72 0.01 0.00 2.00 0.00 0.00 34.13 33.25 2a1b s GLU 35 CO 0.05 0.60 0.02 0.15 -0.56 0.00 0.00 175.26 175.52 2a1b s LYS 36 N -0.62 3.10 0.04 4.30 1.02 -1.26 -0.20 119.74 126.12 2a1b s LYS 36 Ca 0.10 -0.83 0.23 0.00 0.02 0.00 0.00 55.97 55.48 2a1b s LYS 36 Cb -0.12 -3.20 0.00 0.00 -0.52 0.00 0.00 37.83 34.00 2a1b s LYS 36 CO 0.02 -0.37 0.99 -0.89 -0.92 0.00 0.00 175.35 174.17 2a1b n ILE 37 N 4.80 0.13 0.00 2.17 -0.00 -1.05 -5.04 119.36 120.38 2a1b n ILE 37 Ca -0.16 -0.22 0.00 0.00 -0.00 0.00 0.00 62.75 62.37 2a1b n ILE 37 Cb 0.48 0.29 0.00 0.00 -0.00 0.00 0.00 39.64 40.41 2a1b n ILE 37 CO 0.00 0.00 0.00 0.61 -0.00 0.00 0.00 176.55 177.16 2a1b n GLY 38 N 1.38 0.79 1.07 7.39 0.00 -1.24 -4.99 105.19 109.59 2a1b n GLY 38 Ca 0.02 -1.58 0.00 0.00 0.00 0.00 0.00 46.02 44.45 2a1b n GLY 38 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2a1b n SER 39 N -0.39 -1.88 0.00 1.61 2.88 -1.26 -3.86 113.62 110.72 2a1b n SER 39 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 2a1b n SER 39 Cb 0.00 -0.47 0.00 0.00 -0.75 0.00 0.00 64.21 62.99 2a1b n SER 39 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2a1b n GLY 40 N -0.81 0.16 3.73 0.46 0.00 -1.26 -4.96 105.19 102.50 2a1b n GLY 40 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 2a1b n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2a1b s ARG 41 N -1.11 4.25 -0.13 1.61 0.52 -1.25 -0.54 118.95 122.30 2a1b s ARG 41 Ca 0.00 0.24 -0.06 0.00 -0.52 0.00 0.00 55.73 55.39 2a1b s ARG 41 Cb 0.00 -3.41 0.06 0.00 0.52 0.00 0.00 34.95 32.11 2a1b s ARG 41 CO 0.00 0.24 0.29 0.14 0.02 0.00 0.00 175.30 176.00 2a1b s VAL 42 N 0.41 -0.15 0.15 3.52 -7.23 -0.23 -2.52 120.40 114.35 2a1b s VAL 42 Ca 0.20 0.17 0.02 0.00 -1.81 0.00 0.00 61.98 60.56 2a1b s VAL 42 Cb -0.14 -0.46 -0.04 0.00 0.56 0.00 0.00 36.38 36.31 2a1b s VAL 42 CO 0.07 0.07 0.29 -0.89 -0.31 0.00 0.00 175.10 174.33 2a1b s THR 43 N 1.62 5.32 -0.07 5.32 2.01 0.72 -1.44 115.64 129.11 2a1b s THR 43 Ca -0.07 -0.66 0.03 0.00 0.31 0.00 0.00 61.69 61.30 2a1b s THR 43 Cb -0.10 -3.74 0.01 0.00 0.01 0.00 0.00 72.50 68.67 2a1b s THR 43 CO -0.10 -0.10 -0.16 -0.69 -0.69 0.00 0.00 174.62 172.89 2a1b s VAL 44 N -1.75 1.39 -0.06 3.82 1.01 -0.69 -1.00 120.40 123.12 2a1b s VAL 44 Ca 0.35 -0.63 0.06 0.00 0.00 0.00 0.00 61.98 61.75 2a1b s VAL 44 Cb -0.11 -1.24 -0.01 0.00 0.00 0.00 0.00 36.38 35.01 2a1b s VAL 44 CO 0.29 0.41 -0.23 -0.63 0.00 0.00 0.00 175.10 174.94 2a1b s ILE 45 N 0.56 2.24 0.29 2.22 1.01 0.42 -1.49 121.20 126.45 2a1b s ILE 45 Ca -0.15 -1.00 0.04 0.00 0.00 0.00 0.00 60.65 59.53 2a1b s ILE 45 Cb -0.16 -1.83 -0.06 0.00 0.01 0.00 0.00 42.46 40.42 2a1b s ILE 45 CO 0.05 0.57 0.03 0.68 0.00 0.00 0.00 174.94 176.27 2a1b s VAL 46 N -0.23 1.20 -0.00 2.92 -7.23 0.23 -0.55 120.40 116.75 2a1b s VAL 46 Ca -0.01 -2.03 -0.01 0.00 -1.81 0.00 0.00 61.98 58.12 2a1b s VAL 46 Cb -0.13 -2.63 -0.00 0.00 0.56 0.00 0.00 36.38 34.18 2a1b s VAL 46 CO 0.03 -0.13 0.02 -0.13 -0.31 0.00 0.00 175.10 174.58 2a1b s ARG 47 N -3.86 0.16 0.00 4.82 1.81 -0.40 -1.61 118.95 119.87 2a1b s ARG 47 Ca 0.34 -0.21 0.00 0.00 -1.72 0.00 0.00 55.73 54.14 2a1b s ARG 47 Cb 0.07 0.06 0.00 0.00 -0.45 0.00 0.00 34.95 34.63 2a1b s ARG 47 CO 0.13 -0.03 0.00 0.41 -0.68 0.00 0.00 175.30 175.13 2a1b n GLY 48 N 2.45 -0.76 3.44 -3.53 0.00 -1.12 -0.02 105.19 105.66 2a1b n GLY 48 Ca -0.17 -0.89 -0.30 0.00 0.00 0.00 0.00 46.02 44.66 2a1b n GLY 48 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2a1b s ASP 49 N -4.00 -0.03 -0.02 1.61 1.11 -1.26 -2.56 116.67 111.52 2a1b s ASP 49 Ca 0.00 0.87 -0.26 0.00 0.18 0.00 0.00 52.55 53.34 2a1b s ASP 49 Cb 0.00 -1.25 -0.20 0.00 1.07 0.00 0.00 42.92 42.53 2a1b s ASP 49 CO 0.00 -4.74 1.26 1.62 1.18 0.00 0.00 175.17 174.49 2a1b h VAL 50 N -2.99 1.40 0.00 -1.27 3.04 -1.91 0.73 116.25 115.24 2a1b h VAL 50 Ca -0.47 -1.17 0.00 0.00 -1.01 0.00 0.00 66.70 64.05 2a1b h VAL 50 Cb 1.32 2.19 0.00 0.00 -2.01 0.00 0.00 31.29 32.79 2a1b h VAL 50 CO 0.34 0.30 0.00 0.77 -1.01 0.00 0.00 177.57 177.98 2a1b h SER 51 N -0.49 0.00 0.04 3.17 4.64 -1.98 -0.41 113.55 118.52 2a1b h SER 51 Ca 0.00 0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.25 2a1b h SER 51 Cb 0.50 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.59 2a1b h SER 51 CO 0.00 0.00 -0.31 1.23 -0.87 0.00 0.00 176.83 176.88 2a1b h GLY 52 N 2.83 0.11 2.00 -0.77 0.00 -1.90 -2.49 103.07 102.86 2a1b h GLY 52 Ca 0.00 -0.28 -0.02 0.00 0.00 0.00 0.00 47.33 47.03 2a1b h GLY 52 CO 0.00 0.24 -0.10 -2.08 0.00 0.00 0.00 176.54 174.60 2a1b h VAL 53 N -0.80 0.55 0.00 4.60 2.07 -0.74 -2.63 116.25 119.30 2a1b h VAL 53 Ca -0.06 -0.46 0.00 0.00 0.82 0.00 0.00 66.70 67.00 2a1b h VAL 53 Cb 1.22 1.30 0.00 0.00 -1.52 0.00 0.00 31.29 32.29 2a1b h VAL 53 CO 0.04 0.10 0.00 0.00 0.02 0.00 0.00 177.57 177.73 2a1b n GLN 54 N -3.66 0.00 -0.58 1.57 6.02 -0.17 -2.32 117.38 118.24 2a1b n GLN 54 Ca -0.02 0.45 0.45 0.00 -0.01 0.00 0.00 57.00 57.87 2a1b n GLN 54 Cb 0.22 -1.12 0.71 0.00 1.02 0.00 0.00 30.24 31.06 2a1b n GLN 54 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2a1b n ALA 55 N -1.86 1.58 0.05 -1.58 0.00 -0.94 0.42 120.51 118.17 2a1b n ALA 55 Ca 0.00 0.67 -0.20 0.00 0.00 0.00 0.00 53.44 53.91 2a1b n ALA 55 Cb 0.00 -1.02 -0.14 0.00 0.00 0.00 0.00 19.45 18.29 2a1b n ALA 55 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 2a1b h SER 56 N 0.00 0.46 0.50 0.00 4.64 -1.56 -2.95 113.55 114.64 2a1b h SER 56 Ca 0.84 -0.77 -0.05 0.00 -0.47 0.00 0.00 61.79 61.35 2a1b h SER 56 Cb 3.17 -0.15 -0.01 0.00 -0.31 0.00 0.00 62.40 65.10 2a1b h SER 56 CO -0.15 1.66 -0.24 0.58 -0.87 0.00 0.00 176.83 177.81 2a1b h VAL 57 N 0.08 0.82 0.00 0.95 2.07 0.38 -0.49 116.25 120.06 2a1b h VAL 57 Ca -0.33 -0.96 0.00 0.00 0.82 0.00 0.00 66.70 66.23 2a1b h VAL 57 Cb 2.06 1.58 0.00 0.00 -1.52 0.00 0.00 31.29 33.40 2a1b h VAL 57 CO 0.14 0.24 0.00 -1.20 0.02 0.00 0.00 177.57 176.77 2a1b n SER 58 N -3.74 0.00 -0.37 0.57 7.64 0.39 -2.75 113.62 115.36 2a1b n SER 58 Ca -0.01 0.52 -0.05 0.00 1.01 0.00 0.00 58.87 60.34 2a1b n SER 58 Cb 0.35 -0.12 -0.01 0.00 -1.01 0.00 0.00 64.21 63.42 2a1b n SER 58 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2a1b h ALA 59 N -2.00 -0.10 -0.89 -0.43 0.00 -1.49 0.17 119.26 114.51 2a1b h ALA 59 Ca 0.00 0.21 0.17 0.00 0.00 0.00 0.00 54.91 55.29 2a1b h ALA 59 Cb 0.00 1.11 -0.17 0.00 0.00 0.00 0.00 17.79 18.74 2a1b h ALA 59 CO 0.00 -0.75 -0.25 0.41 0.00 0.00 0.00 179.25 178.67 2a1b n GLY 60 N -1.40 -1.56 0.33 0.00 0.00 -0.20 -0.25 105.19 102.11 2a1b n GLY 60 Ca 0.07 0.96 -0.04 0.00 0.00 0.00 0.00 46.02 47.01 2a1b n GLY 60 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 2a1b h ILE 61 N 0.00 1.23 -0.52 -0.61 2.04 -0.76 -0.67 117.51 118.21 2a1b h ILE 61 Ca 0.41 -0.46 -0.09 0.00 1.00 0.00 0.00 64.86 65.72 2a1b h ILE 61 Cb 0.63 0.02 -0.02 0.00 -0.74 0.00 0.00 36.82 36.71 2a1b h ILE 61 CO -0.91 0.23 -0.03 -0.33 0.00 0.00 0.00 178.15 177.11 2a1b h GLU 62 N 1.15 0.93 -0.36 2.37 5.08 -0.56 -2.76 114.58 120.43 2a1b h GLU 62 Ca 0.31 -0.31 -0.13 0.00 -1.00 0.00 0.00 59.36 58.22 2a1b h GLU 62 Cb -0.09 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.07 2a1b h GLU 62 CO -0.06 0.97 -0.30 0.00 -1.00 0.00 0.00 179.01 178.61 2a1b h ALA 63 N 0.93 0.78 0.12 3.43 0.00 -1.05 -2.79 119.26 120.68 2a1b h ALA 63 Ca 0.14 -0.41 -0.01 0.00 0.00 0.00 0.00 54.91 54.64 2a1b h ALA 63 Cb 0.56 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.22 2a1b h ALA 63 CO 0.03 0.65 -0.06 0.00 0.00 0.00 0.00 179.25 179.88 2a1b h ALA 64 N 0.99 -0.16 -0.20 0.00 0.00 -1.10 -3.01 119.26 115.79 2a1b h ALA 64 Ca 0.08 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 2a1b h ALA 64 Cb 0.84 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.68 2a1b h ALA 64 CO 0.07 -0.52 0.12 -0.91 0.00 0.00 0.00 179.25 178.01 2a1b h ASN 65 N -0.29 0.23 0.66 0.00 2.35 -1.50 -1.27 115.58 115.77 2a1b h ASN 65 Ca -0.02 -0.01 0.00 0.00 -0.55 0.00 0.00 56.30 55.73 2a1b h ASN 65 Cb 0.23 -0.06 0.00 0.00 0.05 0.00 0.00 38.32 38.54 2a1b h ASN 65 CO 0.03 0.18 0.00 0.54 -1.65 0.00 0.00 177.43 176.52 2a1b n ARG 66 N -4.50 0.02 -2.21 0.81 1.74 -1.06 -4.47 116.66 107.00 2a1b n ARG 66 Ca -0.00 0.16 -0.36 0.00 -0.77 0.00 0.00 57.85 56.88 2a1b n ARG 66 Cb 0.08 -1.50 0.01 0.00 -1.02 0.00 0.00 32.46 30.03 2a1b n ARG 66 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 2a1b s VAL 67 N -2.97 3.04 -0.32 1.55 1.01 -0.48 -4.85 120.40 117.38 2a1b s VAL 67 Ca 0.10 0.67 -0.02 0.00 0.00 0.00 0.00 61.98 62.73 2a1b s VAL 67 Cb 0.13 -3.28 -0.02 0.00 0.00 0.00 0.00 36.38 33.20 2a1b s VAL 67 CO 0.36 -0.12 1.40 0.59 0.00 0.00 0.00 175.10 177.33 2a1b n ASN 68 N -1.23 1.82 0.00 3.32 3.02 -1.26 -1.14 115.26 119.79 2a1b n ASN 68 Ca 0.11 -2.08 0.00 0.00 -0.03 0.00 0.00 54.58 52.58 2a1b n ASN 68 Cb 0.50 -0.69 0.00 0.00 -0.61 0.00 0.00 39.78 38.99 2a1b n ASN 68 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2a1b n GLY 69 N 3.80 -0.66 3.67 7.41 0.00 -1.26 -5.09 105.19 113.06 2a1b n GLY 69 Ca 0.16 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.76 2a1b n GLY 69 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2a1b s GLY 70 N -0.22 1.45 -0.45 -0.02 0.00 -0.29 -4.89 107.32 102.89 2a1b s GLY 70 Ca 0.00 1.29 0.03 0.00 0.00 0.00 0.00 44.72 46.04 2a1b s GLY 70 CO 0.00 3.30 0.31 -0.54 0.00 0.00 0.00 173.10 176.16 2a1b s GLU 71 N 3.88 1.20 -0.16 2.90 0.41 -1.25 -4.54 118.70 121.14 2a1b s GLU 71 Ca 0.84 -2.12 -0.29 0.00 -0.41 0.00 0.00 54.97 52.99 2a1b s GLU 71 Cb -0.42 -2.00 -0.07 0.00 -1.78 0.00 0.00 34.13 29.86 2a1b s GLU 71 CO 0.38 -1.27 2.15 0.28 -0.49 0.00 0.00 175.26 176.32 2a1b n VAL 72 N 3.16 0.45 -0.07 2.63 0.31 -1.26 -1.02 118.33 122.53 2a1b n VAL 72 Ca 0.18 -0.36 -0.09 0.00 -0.01 0.00 0.00 64.34 64.06 2a1b n VAL 72 Cb 0.39 -2.45 -0.06 0.00 -0.91 0.00 0.00 33.84 30.82 2a1b n VAL 72 CO 0.00 0.00 0.00 -0.07 -1.32 0.00 0.00 176.83 175.44 2a1b h LEU 73 N 13.69 0.00 -8.64 7.52 3.38 -1.71 -3.48 115.31 126.08 2a1b h LEU 73 Ca -0.43 -0.34 -0.26 0.00 0.09 0.00 0.00 57.88 56.94 2a1b h LEU 73 Cb 1.25 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 41.85 2a1b h LEU 73 CO 0.96 0.88 -0.63 -0.94 0.09 0.00 0.00 178.44 178.80 2a1b s SER 74 N -6.01 0.48 -0.24 -0.43 1.04 -1.24 -4.97 113.70 102.33 2a1b s SER 74 Ca -0.14 -1.35 -0.19 0.00 0.48 0.00 0.00 55.95 54.75 2a1b s SER 74 Cb 0.01 0.30 0.07 0.00 0.10 0.00 0.00 66.02 66.50 2a1b s SER 74 CO 0.34 -0.78 0.62 -0.89 0.98 0.00 0.00 173.24 173.51 2a1b s THR 75 N -4.02 -0.00 0.24 2.02 2.01 -1.26 -0.39 115.64 114.24 2a1b s THR 75 Ca 0.35 0.01 -0.22 0.00 0.31 0.00 0.00 61.69 62.14 2a1b s THR 75 Cb 0.07 -0.88 0.04 0.00 0.01 0.00 0.00 72.50 71.74 2a1b s THR 75 CO 0.10 0.00 0.75 -2.28 -0.69 0.00 0.00 174.62 172.50 2a1b s HIS 76 N 0.74 -0.23 -0.30 4.92 5.04 -1.00 -5.04 115.29 119.42 2a1b s HIS 76 Ca -0.03 -0.17 -0.12 0.00 -1.54 0.00 0.00 55.06 53.21 2a1b s HIS 76 Cb -0.05 0.68 0.13 0.00 0.04 0.00 0.00 32.58 33.37 2a1b s HIS 76 CO -0.05 -1.11 0.70 0.42 -2.34 0.00 0.00 174.74 172.36 2a1b s ILE 77 N -3.78 -0.78 -0.12 0.89 1.01 -1.26 -2.04 121.20 115.13 2a1b s ILE 77 Ca 0.10 0.00 -0.08 0.00 0.00 0.00 0.00 60.65 60.67 2a1b s ILE 77 Cb -0.04 -1.00 -0.04 0.00 0.01 0.00 0.00 42.46 41.38 2a1b s ILE 77 CO 0.03 0.00 0.15 -0.63 0.00 0.00 0.00 174.94 174.50 2a1b s ILE 78 N 2.63 5.48 -0.08 2.92 1.09 -0.75 -4.94 121.20 127.56 2a1b s ILE 78 Ca -0.06 0.24 -0.14 0.00 -1.10 0.00 0.00 60.65 59.59 2a1b s ILE 78 Cb -0.10 -3.42 -0.11 0.00 -1.06 0.00 0.00 42.46 37.77 2a1b s ILE 78 CO -0.19 0.61 0.53 0.00 -0.10 0.00 0.00 174.94 175.79 2a1b h ALA 79 N 5.02 -0.17 -2.41 9.38 0.00 -1.94 -0.44 119.26 128.70 2a1b h ALA 79 Ca -0.54 -0.18 -0.60 0.00 0.00 0.00 0.00 54.91 53.59 2a1b h ALA 79 Cb 1.23 0.07 -0.42 0.00 0.00 0.00 0.00 17.79 18.67 2a1b h ALA 79 CO 0.59 -0.19 -0.62 0.54 0.00 0.00 0.00 179.25 179.57 2a1b n ARG 80 N -4.87 2.24 -2.04 0.00 5.12 -1.26 -0.90 116.66 114.95 2a1b n ARG 80 Ca -0.05 -4.54 -0.42 0.00 -1.93 0.00 0.00 57.85 50.90 2a1b n ARG 80 Cb 0.20 -2.21 -0.03 0.00 -1.16 0.00 0.00 32.46 29.27 2a1b n ARG 80 CO 0.00 0.00 0.00 -1.25 -1.93 0.00 0.00 177.63 174.45 2a1b s PRO 81 N -2.13 4.22 0.28 5.56 0.04 -1.25 -4.95 135.00 136.77 2a1b s PRO 81 Ca 0.36 2.19 -0.25 0.00 0.04 0.00 0.00 61.00 63.34 2a1b s PRO 81 Cb 0.10 -3.63 -0.16 0.00 0.04 0.00 0.00 34.50 30.85 2a1b s PRO 81 CO -0.06 -0.69 0.34 1.58 0.04 0.00 0.00 177.00 178.21 2a1b n HIS 82 N 5.67 -1.13 0.05 0.56 -0.00 -1.26 -4.78 115.22 114.32 2a1b n HIS 82 Ca 0.15 0.81 -0.13 0.00 0.46 0.00 0.00 57.72 59.02 2a1b n HIS 82 Cb 0.42 -1.85 -0.08 0.00 -0.12 0.00 0.00 29.99 28.35 2a1b n HIS 82 CO 0.00 0.00 0.00 0.93 0.46 0.00 0.00 176.34 177.73 2a1b h GLU 83 N 0.71 -0.08 -1.01 1.57 5.08 -1.97 -3.04 114.58 115.84 2a1b h GLU 83 Ca -0.31 0.01 0.34 0.00 -1.00 0.00 0.00 59.36 58.39 2a1b h GLU 83 Cb 1.42 0.02 -0.15 0.00 0.50 0.00 0.00 28.75 30.53 2a1b h GLU 83 CO 0.52 0.14 0.57 -0.97 -1.00 0.00 0.00 179.01 178.27 2a1b h ASN 84 N -0.29 0.49 -1.00 1.42 -0.00 -2.00 0.74 115.58 114.95 2a1b h ASN 84 Ca -0.01 0.20 0.12 0.00 -0.00 0.00 0.00 56.30 56.61 2a1b h ASN 84 Cb 0.25 0.15 -0.08 0.00 -0.00 0.00 0.00 38.32 38.64 2a1b h ASN 84 CO 0.01 -0.17 0.63 0.25 -0.00 0.00 0.00 177.43 178.15 2a1b h LEU 85 N 0.28 0.91 -2.10 0.34 5.85 -1.89 -1.09 115.31 117.61 2a1b h LEU 85 Ca 0.75 0.05 -0.01 0.00 0.84 0.00 0.00 57.88 59.51 2a1b h LEU 85 Cb 1.76 -0.13 -0.00 0.00 0.37 0.00 0.00 40.66 42.65 2a1b h LEU 85 CO -0.62 0.48 -0.05 -0.33 -0.34 0.00 0.00 178.44 177.58 2a1b h GLU 86 N 0.97 0.00 -0.56 1.25 5.08 0.42 -1.78 114.58 119.96 2a1b h GLU 86 Ca 0.49 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.85 2a1b h GLU 86 Cb 0.51 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.76 2a1b h GLU 86 CO -0.26 0.05 0.00 2.48 -1.00 0.00 0.00 179.01 180.28 2a1b n TYR 87 N -3.30 1.73 0.00 4.33 0.18 -0.41 -4.28 117.16 115.42 2a1b n TYR 87 Ca -0.01 -0.71 0.00 0.00 1.88 0.00 0.00 57.90 59.06 2a1b n TYR 87 Cb 0.21 -0.39 0.00 0.00 -0.38 0.00 0.00 39.34 38.77 2a1b n TYR 87 CO 0.00 0.00 0.00 0.28 -2.08 0.00 0.00 176.86 175.06 2a1b n VAL 88 N 0.65 0.00 -4.36 -3.48 0.31 -0.98 -5.09 118.33 105.38 2a1b n VAL 88 Ca 0.26 0.00 -0.23 0.00 -0.01 0.00 0.00 64.34 64.36 2a1b n VAL 88 Cb 1.05 -0.05 -0.08 0.00 -0.91 0.00 0.00 33.84 33.85 2a1b n VAL 88 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 2a1b s LEU 89 N -1.18 2.98 -0.06 7.52 1.43 -0.71 -5.02 118.68 123.64 2a1b s LEU 89 Ca 0.00 -0.80 -0.03 0.00 -1.03 0.00 0.00 54.13 52.28 2a1b s LEU 89 Cb 0.00 -1.49 -0.09 0.00 0.03 0.00 0.00 46.19 44.65 2a1b s LEU 89 CO 0.00 -0.00 2.72 -0.81 0.23 0.00 0.00 176.35 178.49 2a1b n PRO 90 N -0.81 1.57 0.00 1.29 -0.04 -1.26 -4.26 135.00 131.49 2a1b n PRO 90 Ca -0.06 -0.70 0.13 0.00 -0.04 0.00 0.00 63.50 62.83 2a1b n PRO 90 Cb 0.60 -1.54 0.47 0.00 -0.04 0.00 0.00 33.50 32.99 2a1b n PRO 90 CO 0.00 0.00 0.00 0.44 -0.04 0.00 0.00 175.50 175.90 2a1b n ILE 91 N 1.77 0.00 -1.37 0.52 -5.35 -1.26 -4.68 119.36 108.99 2a1b n ILE 91 Ca 0.23 -0.02 0.00 0.00 -0.27 0.00 0.00 62.75 62.69 2a1b n ILE 91 Cb 0.68 -0.06 0.00 0.00 -1.74 0.00 0.00 39.64 38.52 2a1b n ILE 91 CO 0.00 0.00 0.00 -2.11 -1.76 0.00 0.00 176.55 172.68 2a1b n ARG 92 N -1.29 2.74 -3.26 6.28 1.85 -1.26 -4.88 116.66 116.84 2a1b n ARG 92 Ca 0.09 0.00 -0.27 0.00 -1.00 0.00 0.00 57.85 56.67 2a1b n ARG 92 Cb 0.32 0.00 -0.02 0.00 -1.05 0.00 0.00 32.46 31.71 2a1b n ARG 92 CO 0.00 0.00 0.00 0.71 -0.01 0.00 0.00 177.63 178.33 2a1b s TYR 93 N 1.65 3.50 0.00 2.89 4.12 -1.26 -4.57 117.35 123.68 2a1b s TYR 93 Ca 0.00 0.55 0.00 0.00 0.02 0.00 0.00 57.07 57.64 2a1b s TYR 93 Cb 0.00 -2.05 0.00 0.00 -1.52 0.00 0.00 41.96 38.39 2a1b s TYR 93 CO 0.00 0.09 0.00 2.41 0.02 0.00 0.00 175.55 178.07 2a1b n THR 94 N -1.44 0.00 0.00 -0.71 -1.04 -1.26 -4.92 114.28 104.90 2a1b n THR 94 Ca -0.03 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.98 2a1b n THR 94 Cb 0.55 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.06 2a1b n THR 94 CO 0.00 0.00 0.00 -0.62 -0.64 0.00 0.00 175.07 173.81 2a1b n GLU 95 N 0.00 0.00 0.06 -2.82 4.71 -1.26 -4.61 120.64 116.72 2a1b n GLU 95 Ca 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 57.16 57.06 2a1b n GLU 95 Cb 0.00 -0.09 -0.05 0.00 -1.01 0.00 0.00 31.44 30.29 2a1b n GLU 95 CO 0.00 0.00 0.00 0.93 0.09 0.00 0.00 177.13 178.15 2a1b h GLU 96 N 0.00 -0.39 -0.86 3.49 5.08 -2.06 -2.74 114.58 117.11 2a1b h GLU 96 Ca 0.00 0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 2a1b h GLU 96 Cb 0.00 0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.34 2a1b h GLU 96 CO 0.00 -0.26 0.00 1.33 -1.00 0.00 0.00 179.01 179.08 2a1b n VAL 97 N -4.04 0.63 -0.26 3.13 0.24 -1.26 -4.26 118.33 112.51 2a1b n VAL 97 Ca -0.05 -0.32 -0.06 0.00 -2.04 0.00 0.00 64.34 61.87 2a1b n VAL 97 Cb 0.22 -0.42 0.05 0.00 -1.47 0.00 0.00 33.84 32.22 2a1b n VAL 97 CO 0.00 0.00 0.00 -0.08 -2.14 0.00 0.00 176.83 174.61 2a1b h GLU 98 N 0.94 1.00 -0.62 7.34 4.57 -1.84 -2.54 114.58 123.43 2a1b h GLU 98 Ca 0.00 -0.12 0.01 0.00 -1.18 0.00 0.00 59.36 58.07 2a1b h GLU 98 Cb 0.82 -0.19 -0.03 0.00 -0.16 0.00 0.00 28.75 29.18 2a1b h GLU 98 CO 0.11 0.75 0.41 1.96 -1.18 0.00 0.00 179.01 181.07 2a1b h GLN 99 N 0.99 0.82 -0.17 1.92 4.20 -1.79 -2.63 115.11 118.45 2a1b h GLN 99 Ca 0.25 -0.05 -0.22 0.00 0.06 0.00 0.00 58.65 58.69 2a1b h GLN 99 Cb 0.04 -0.18 0.01 0.00 0.30 0.00 0.00 27.48 27.65 2a1b h GLN 99 CO -0.04 0.54 -0.76 0.35 -0.67 0.00 0.00 178.83 178.25 2a1b h PHE 100 N 0.84 1.09 0.34 2.96 3.57 -1.80 -3.33 116.94 120.62 2a1b h PHE 100 Ca 0.23 -0.47 -0.00 0.00 3.53 0.00 0.00 57.97 61.25 2a1b h PHE 100 Cb -0.10 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 38.45 2a1b h PHE 100 CO -0.00 1.31 -0.34 -0.09 -2.23 0.00 0.00 178.31 176.96 2a1b h ARG 101 N 0.56 -0.69 0.00 1.11 2.43 -1.12 -3.53 114.38 113.14 2a1b h ARG 101 Ca -0.05 0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 2a1b h ARG 101 Cb 1.39 0.16 0.00 0.00 -0.42 0.00 0.00 29.97 31.10 2a1b h ARG 101 CO 0.16 -0.46 0.00 2.41 -1.51 0.00 0.00 179.97 180.57